5-(2-hydroxypropanoyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 414626
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(O)C)Cc1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)O)C(O)C
• InChI: InChI=1S/C16H18N4O4/c1-10(21)15(22)19-7-5-13-12(9-19)14(16(23)24)18-20(13)8-11-4-2-3-6-17-11/h2-4,6,10,21H,5,7-9H2,1H3,(H,23,24)
• InChIKey: JRLSKZVPMKBTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-hydroxypropanoyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(2-hydroxypropanoyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-lactoyl-1-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.083954
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4938664
• LogD (pH = 7.4): -3.7284262
• Log P: -1.7161801
• 摩尔折射率: 96.0866 cm^3
• 极化性: 32.17757 Å^3
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.23
• LOG S: -0.57
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 4